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All results from a given calculation for C6H10 (Cyclopentene, 1-methyl-)

using model chemistry: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-233.966169
Energy at 298.15K-233.977194
HF Energy-233.036872
Nuclear repulsion energy233.665736
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3=FULL/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3278 3054 18.18      
2 A 3213 2993 24.73      
3 A 3200 2981 46.14      
4 A 3177 2960 21.10      
5 A 3167 2950 39.12      
6 A 3157 2941 34.68      
7 A 3140 2925 19.22      
8 A 3112 2899 42.60      
9 A 3109 2896 48.46      
10 A 3102 2889 36.57      
11 A 1771 1650 1.96      
12 A 1566 1459 0.74      
13 A 1548 1442 5.63      
14 A 1547 1441 2.12      
15 A 1539 1433 1.45      
16 A 1531 1426 7.81      
17 A 1471 1371 2.06      
18 A 1411 1314 1.51      
19 A 1384 1289 0.90      
20 A 1377 1283 2.23      
21 A 1325 1234 0.80      
22 A 1287 1199 0.96      
23 A 1267 1180 1.79      
24 A 1210 1128 0.66      
25 A 1180 1100 1.41      
26 A 1124 1047 3.35      
27 A 1076 1002 1.71      
28 A 1059 987 3.38      
29 A 1049 977 3.77      
30 A 970 904 2.32      
31 A 947 882 0.63      
32 A 929 866 0.55      
33 A 902 840 0.43      
34 A 852 794 3.31      
35 A 821 765 18.09      
36 A 663 617 1.08      
37 A 589 548 0.02      
38 A 441 411 4.26      
39 A 324 302 0.42      
40 A 248 231 2.80      
41 A 175 163 0.64      
42 A 158 147 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 32695.9 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 30459.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP3=FULL/6-31+G**
ABC
0.23313 0.10133 0.07524

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.756 0.075 -0.003
H2 -0.327 2.180 -0.072
C3 0.031 1.160 -0.024
H4 -2.647 -0.447 0.857
H5 -2.602 -0.549 -0.895
H6 -2.675 1.033 -0.109
C7 -2.253 0.032 -0.040
H8 -0.028 -1.595 1.144
H9 -0.261 -1.972 -0.552
C10 0.068 -1.189 0.132
H11 1.739 -0.900 -1.214
H12 2.252 -1.233 0.432
C13 1.507 -0.713 -0.166
H14 1.874 1.057 1.087
H15 2.117 1.354 -0.623
C16 1.496 0.813 0.091

Atom - Atom Distances (Å)
  C1 H2 C3 H4 H5 H6 C7 H8 H9 C10 H11 H12 C13 H14 H15 C16
C12.14861.33982.14242.14342.14731.49792.15242.17691.51532.93953.30912.40143.01143.20472.3714
H22.14861.08163.62583.64612.61302.88423.97674.18003.39813.88014.30783.42622.72962.63782.2847
C31.33981.08163.24503.25692.70972.54652.99273.18982.35472.92863.29742.38892.15532.17901.5106
H42.14243.62583.24501.75501.76711.09102.87403.16282.90684.87134.98054.28634.77105.30384.3980
H52.14343.64613.25691.75501.76751.09073.44602.76072.93174.36655.07884.17615.15215.09494.4295
H62.14732.61302.70971.76711.76751.08803.93413.87953.53834.94335.45024.53174.70384.82974.1816
C71.49792.88422.54651.09101.09071.08802.99962.87132.62834.26344.70313.83454.39924.60173.8314
H82.15243.97672.99272.87403.44603.93412.99961.75321.09403.02702.41602.20193.26444.05183.0377
H92.17694.18003.18983.16282.76073.87952.87131.75321.09112.36392.79902.20494.05314.08943.3555
C101.51533.39812.35472.90682.93173.53832.62831.09401.09112.16482.20501.54443.03653.35182.4594
H112.93953.88012.92864.87134.36654.94334.26343.02702.36392.16481.75631.08973.02402.36042.1669
H123.30914.30783.29744.98055.07885.45024.70312.41602.79902.20501.75631.08832.41222.79762.2078
C132.40143.42622.38894.28634.17614.53173.83452.20192.20491.54441.08971.08832.19972.20301.5472
H143.01142.72962.15534.77105.15214.70384.39923.26444.05313.03653.02402.41222.19971.75301.0931
H153.20472.63782.17905.30385.09494.82974.60174.05184.08943.35182.36042.79762.20301.75301.0901
C162.37142.28471.51064.39804.42954.18163.83143.03773.35552.45942.16692.20781.54721.09311.0901

picture of Cyclopentene, 1-methyl- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C3 H2 124.730 C1 C3 C16 112.461
C1 C7 H4 110.702 C1 C7 H5 110.803
C1 C7 H6 111.283 C1 C10 H8 110.108
C1 C10 H9 112.252 C1 C10 C13 103.410
H2 C3 C16 122.753 C3 C1 C7 127.537
C3 C1 C10 110.973 C3 C16 C13 102.745
C3 C16 H14 110.718 C3 C16 H15 112.830
H4 C7 H5 107.101 H4 C7 H6 108.377
H5 C7 H6 108.434 C7 C1 C10 121.439
H8 C10 H9 106.712 H8 C10 C13 112.013
H9 C10 C13 112.435 C10 C13 H11 109.329
C10 C13 H12 112.620 C10 C13 C16 105.410
H11 C13 H12 107.495 H11 C13 C16 109.296
H12 C13 C16 112.643 C13 C16 H14 111.686
C13 C16 H15 112.137 H14 C16 H15 106.820
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability